
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 17:26:08 2023
Arch:   x86_64
Pid:    65207
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.49 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  435 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Au             Au          
                APd            PAu                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:29:44  -176.414768
iter:   2 17:30:59  -167.515878  -1.32  -1.21
iter:   3 17:32:13  -183.885854  -1.42  -1.26
iter:   4 17:33:26  -158.978007  -1.45  -1.21
iter:   5 17:34:41  -148.946421  -0.63  -1.33
iter:   6 17:35:56  -142.333368  -1.69  -1.70
iter:   7 17:37:11  -139.645204  -2.18  -1.81
iter:   8 17:38:25  -140.089388  -1.95  -1.84
iter:   9 17:39:40  -138.378443  -2.52  -1.89
iter:  10 17:40:55  -137.311317  -2.48  -1.95
iter:  11 17:42:09  -137.245698  -2.43  -2.04
iter:  12 17:43:24  -136.924001  -2.96  -2.16
iter:  13 17:44:39  -137.027183c -3.27  -2.27
iter:  14 17:45:55  -137.040770c -2.92  -2.30
iter:  15 17:47:11  -136.917635c -3.40  -2.37
iter:  16 17:48:26  -136.677583  -3.58  -2.40
iter:  17 17:49:41  -136.644793c -4.06  -2.71
iter:  18 17:50:57  -136.626825c -3.88  -2.81
iter:  19 17:52:13  -136.623929c -4.10  -3.05
iter:  20 17:53:27  -136.623564c -4.71  -3.29
iter:  21 17:54:43  -136.620866c -5.14  -3.26
iter:  22 17:55:58  -136.619573c -5.30  -3.48
iter:  23 17:57:13  -136.619421c -5.43  -3.45
iter:  24 17:58:26  -136.619648c -5.71  -3.61
iter:  25 17:59:52  -136.619327c -5.82  -3.65
iter:  26 18:01:27  -136.619182c -5.89  -3.77
iter:  27 18:02:35  -136.618733c -6.11  -3.92
iter:  28 18:03:47  -136.618905c -6.68  -4.09c
iter:  29 18:05:03  -136.618397c -6.46  -4.12c
iter:  30 18:06:22  -136.618765c -6.80  -4.09c
iter:  31 18:07:45  -136.618501c -7.09  -4.28c
iter:  32 18:09:01  -136.618646c -7.02  -4.23c
iter:  33 18:10:20  -136.618711c -7.38  -4.35c
iter:  34 18:11:30  -136.618843c -7.37  -4.42c
iter:  35 18:12:49  -136.618733c -7.84c -4.53c

Converged after 35 iterations.

Dipole moment: (-155.881723, 1.168674, 0.014507) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -217.682442
Potential:      +18.287050
External:        +0.000000
XC:             +67.569678
Entropy (-ST):   -2.626332
Local:           -3.479853
--------------------------
Free energy:   -137.931899
Extrapolated:  -136.618733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.33746    1.47827
  0   358     -0.33103    1.45310
  0   359     -0.31234    1.37579
  0   360     -0.29098    1.28060

  1   357     -0.28129    1.23540
  1   358     -0.26805    1.17195
  1   359     -0.25559    1.11093
  1   360     -0.23448    1.00582


Fermi level: -0.23331

No gap

Forces in eV/Ang:
  0 Pd    0.05794   -0.03194    0.44901
  1 Pd    0.07534   -0.06976    0.48586
  2 Au    0.00694   -0.15992   -0.56146
  3 Pd   -0.13583   -0.08213    0.11503
  4 Pd    0.23717   -0.13068   -0.32121
  5 Pd    0.04252   -0.13915   -0.20757
  6 Pd   -0.12416   -0.02297   -0.23712
  7 Pd   -0.09241    0.20346   -0.12806
  8 Pd   -0.09090   -0.43972   -0.09163
  9 Pd    0.13072    0.09112    0.00314
 10 Pd    0.18629   -0.27300    0.02696
 11 Pd    0.00884    0.20022   -0.14195
 12 Pd   -0.11865   -0.10961   -0.44333
 13 Pd   -0.05215    0.17600   -0.16271
 14 Pd   -0.01606   -0.24778   -0.13686
 15 Au    0.39449   -0.44365    0.21662
 16 Pd    0.04625   -0.03753    0.08292
 17 Pd    0.00627    0.09686    0.03933
 18 Au   -0.09164   -0.21135    0.62075
 19 Au   -0.06540   -0.11783    0.85362
 20 Pd    0.13648   -0.09282    0.06946
 21 Pd    0.19245   -0.21825    0.16593
 22 Pd   -0.05351    0.18057   -0.31586
 23 Pd   -0.19965    0.12212   -0.33946
 24 Pd   -0.06435   -0.07543    0.44013
 25 Pd    0.02721    0.09551    0.41581
 26 Pd    0.02770    0.09023    0.01472
 27 Pd    0.05849    0.13879   -0.16433
 28 Pd   -0.03028    0.05855   -0.26307
 29 Pd    0.07695   -0.06136   -0.38250
 30 Pd   -0.22942    0.30223   -0.35398
 31 Pd   -0.38740    0.17109   -0.34373
 32 Au    0.20111    0.17311   -0.01181
 33 Au    0.23241   -0.11166   -0.12276
 34 Pd   -0.13214    0.10700   -0.16628
 35 Pd    0.09885   -0.16101    0.11495
 36 Au    0.14657    0.53697   -0.34847
 37 Au   -0.43305   -0.18964   -0.61070
 38 Pd    0.26510    0.14849    0.34701
 39 Pd   -0.05403    0.01425   -0.04517
 40 Pd   -0.37068    0.05671    0.11896
 41 Au   -0.15423    0.31591    0.19972
 42 Au    0.09563    0.03906    1.27969
 43 Pd    0.27725    0.02885    0.45706
 44 Pd    0.23035   -0.00880    0.09000
 45 Pd    0.05720   -0.16059   -0.08993
 46 Pd   -0.18677    0.15822   -0.34489
 47 Pd   -0.23146    0.09018   -0.21660

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Pd             Au              
              Pd    Pd      PPd                    
              Pd      Pd     Au                    
        Pd             PAu            Au           
                 Pd             Au                 
           Pd            APd             Pd        
                    Au    Pd       Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.286680   -0.003194   10.044901    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083606    2.191669   10.048586    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588801    4.014858   10.763240    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779337    1.823991   10.830890    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.304602    3.651341   11.606652    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489952    1.451849   11.618016    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961249    3.295671   12.434448    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169238    1.119669   12.445354    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681423    2.887554   13.268384    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908400    0.741993   13.277861    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401922    2.537786   14.099630    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588990    0.386463   14.082738    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064207    2.187684   14.871987    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275671    0.017600   14.900049    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791314    1.807426   15.722020    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.627556    3.986484   15.757368    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490325    1.462010   16.563385    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281513    3.674094   16.559026    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.169315    1.078188   17.436555    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967126    3.286184   17.459841    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908976    0.723600   18.200812    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709758    2.909702   18.210459    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582755    0.384497   18.981667    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363327    2.577297   18.979307    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864823    4.389748   10.044013    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669165    6.605486   10.041581    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181249    8.437162   10.820859    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389142    6.243374   10.802953    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868231    8.067553   11.612467    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083767    5.856917   11.600523    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541096    7.725480   12.422762    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730111    5.513721   12.423787    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.300997    7.346128   13.276366    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.508941    5.119006   13.265271    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960451    6.973076   14.080305    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188364    4.747630   14.108428    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.681101    6.649632   14.881472    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.827953    4.378326   14.855250    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.409803    6.244343   15.770407    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173076    8.429564   15.731190    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.039004    5.868725   16.566989    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.855835    8.093289   16.575065    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.778414    5.500518   17.502449    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591763    7.698143   17.420185    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508734    5.129292   18.202866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286606    7.312758   18.184873    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.159802    4.779553   18.978764    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950519    6.971394   18.991593    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:14:50  -153.705888  -1.11
iter:   2 18:16:02  -218.188887  -0.86  -1.66
iter:   3 18:17:40  -145.778072  -1.49  -1.30
iter:   4 18:19:06  -139.198469  -1.96  -1.86
iter:   5 18:20:16  -137.928046  -2.62  -2.14
iter:   6 18:21:35  -138.245024  -2.52  -2.30
iter:   7 18:23:00  -137.434154  -2.81  -2.17
iter:   8 18:24:10  -137.189564  -3.63  -2.45
iter:   9 18:25:30  -137.147804c -3.62  -2.64
iter:  10 18:26:46  -137.133752c -3.72  -2.74
iter:  11 18:28:01  -137.127385c -4.39  -2.86
iter:  12 18:29:09  -137.142751c -4.39  -2.93
iter:  13 18:30:18  -137.133249c -4.60  -2.83
iter:  14 18:31:29  -137.114872c -4.30  -2.97
iter:  15 18:32:49  -137.115777c -4.81  -3.22
iter:  16 18:34:03  -137.115194c -5.11  -3.30
iter:  17 18:35:15  -137.114193c -5.26  -3.37
iter:  18 18:36:28  -137.114107c -5.29  -3.53
iter:  19 18:37:46  -137.120241c -5.31  -3.46
iter:  20 18:38:59  -137.114007c -5.75  -3.38
iter:  21 18:40:11  -137.113969c -6.05  -3.76
iter:  22 18:41:23  -137.113896c -6.11  -3.80
iter:  23 18:42:35  -137.113871c -6.09  -3.89
iter:  24 18:43:49  -137.113406c -6.40  -3.99
iter:  25 18:44:59  -137.114038c -6.81  -4.12c
iter:  26 18:45:54  -137.113314c -6.85  -4.01c
iter:  27 18:46:49  -137.113455c -7.07  -4.14c
iter:  28 18:47:43  -137.113493c -6.98  -4.28c
iter:  29 18:49:00  -137.113559c -7.20  -4.33c
iter:  30 18:50:31  -137.113432c -7.45c -4.51c

Converged after 30 iterations.

Dipole moment: (-161.333645, 1.136613, 0.007583) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -228.803612
Potential:      +27.860657
External:        +0.000000
XC:             +68.567239
Entropy (-ST):   -2.628230
Local:           -3.423600
--------------------------
Free energy:   -138.427547
Extrapolated:  -137.113432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34467    1.47429
  0   358     -0.33230    1.42496
  0   359     -0.31582    1.35513
  0   360     -0.29478    1.26003

  1   357     -0.29038    1.23938
  1   358     -0.27593    1.17019
  1   359     -0.26185    1.10112
  1   360     -0.24200    1.00223


Fermi level: -0.24155

No gap

Forces in eV/Ang:
  0 Pd    0.08196    0.01593    0.17733
  1 Pd    0.05250   -0.07111    0.16718
  2 Au    0.09468   -0.09752   -0.20803
  3 Pd   -0.00271   -0.06191   -0.00016
  4 Pd   -0.03231    0.04408   -0.22231
  5 Pd   -0.04522    0.08281   -0.20973
  6 Pd   -0.06804   -0.02497   -0.11284
  7 Pd   -0.02853    0.00918   -0.00607
  8 Pd    0.08051    0.04995   -0.10459
  9 Pd   -0.00261   -0.00126   -0.03659
 10 Pd    0.03451   -0.03766   -0.09256
 11 Pd   -0.02398    0.06909   -0.06536
 12 Pd   -0.02252   -0.11835    0.08552
 13 Pd    0.06203    0.06123    0.01138
 14 Pd   -0.16757    0.11765    0.00934
 15 Au   -0.27278    0.19723   -0.06075
 16 Pd    0.14531   -0.17393   -0.04707
 17 Pd    0.22661   -0.14997   -0.05839
 18 Au    0.07111   -0.04466    0.27818
 19 Au    0.09605   -0.05268    0.25898
 20 Pd   -0.05221    0.00780    0.09255
 21 Pd   -0.00218   -0.06020    0.07109
 22 Pd    0.01303    0.07571   -0.07711
 23 Pd   -0.10183    0.10955   -0.14355
 24 Pd   -0.04011   -0.08659    0.14592
 25 Pd    0.02517    0.02753    0.16862
 26 Pd    0.04746    0.00683    0.01220
 27 Pd    0.05753    0.00033   -0.03832
 28 Pd   -0.11615    0.09383   -0.19341
 29 Pd   -0.12165    0.03108   -0.23896
 30 Pd    0.00053    0.04299   -0.05118
 31 Pd    0.02053    0.02563   -0.02390
 32 Au   -0.05868    0.00362   -0.06717
 33 Au   -0.03173   -0.07860   -0.07559
 34 Pd    0.02900    0.05588    0.00248
 35 Pd   -0.13399    0.00399   -0.07081
 36 Au   -0.04016   -0.17576    0.15742
 37 Au    0.23448    0.08124    0.26769
 38 Pd   -0.09693    0.07679   -0.03856
 39 Pd   -0.09526    0.12595    0.00921
 40 Pd    0.22476   -0.06279   -0.07312
 41 Au    0.12773   -0.23947   -0.12425
 42 Au    0.09514   -0.05053    0.30865
 43 Pd    0.01816   -0.07410    0.20532
 44 Pd    0.03401    0.02083    0.09022
 45 Pd    0.03276    0.02753    0.07989
 46 Pd   -0.13196    0.10214   -0.07924
 47 Pd   -0.21044    0.09042   -0.02924

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Pd             Au              
              Pd    Pd      PPd                    
              Pd      Pd     Au                    
        Pd             PAu            Au           
                 Pd             Au                 
           Pd            APd             Pd        
                   Au     Pd       Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.297143   -0.002111   10.074663    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091149    2.182161   10.078021    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599567    4.000406   10.727562    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776045    1.815243   10.833403    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.306200    3.653406   11.574660    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485818    1.458071   11.589935    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950889    3.292366   12.416580    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164006    1.125176   12.441855    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688448    2.883476   13.254642    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910985    0.743857   13.273827    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409890    2.527555   14.089847    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586496    0.398615   14.072287    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059070    2.172004   14.871818    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281478    0.028338   14.897744    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772175    1.815162   15.720055    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.605657    3.998832   15.755325    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507633    1.441686   16.559933    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307056    3.659413   16.553345    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.175270    1.068530   17.481403    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976455    3.277685   17.507662    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906126    0.722432   18.212717    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713749    2.898150   18.222081    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583038    0.396960   18.966071    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347518    2.592266   18.955744    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858909    4.378380   10.070058    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672586    6.610674   10.069635    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187179    8.439913   10.822550    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396878    6.246465   10.795041    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854542    8.079361   11.584994    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071822    5.859051   11.565316    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536106    7.736951   12.409234    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.723888    5.520360   12.413542    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.298844    7.350343   13.268575    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.510499    5.107737   13.254095    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960794    6.981695   14.076923    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175518    4.744534   14.103020    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.679824    6.641745   14.891452    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.844709    4.383260   14.871820    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.404771    6.256220   15.773721    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161207    8.443997   15.731228    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.056043    5.862934   16.561410    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.866760    8.073395   16.565531    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.791185    5.495713   17.565214    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599901    7.690470   17.453262    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517617    5.131433   18.214961    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291537    7.312310   18.191850    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.140898    4.794486   18.962289    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.921833    6.983516   18.983548    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:52:19  -143.696441  -1.74
iter:   2 18:53:35  -183.215482  -1.22  -1.85
iter:   3 18:54:57  -141.597553  -1.80  -1.45
iter:   4 18:56:13  -137.841515  -2.31  -2.05
iter:   5 18:57:27  -137.447927  -3.10  -2.48
iter:   6 18:58:40  -137.402016  -3.64  -2.63
iter:   7 18:59:53  -137.324220c -3.42  -2.67
iter:   8 19:01:03  -137.280322c -4.48  -2.75
iter:   9 19:02:12  -137.266282c -4.04  -2.94
iter:  10 19:03:29  -137.263290c -4.39  -3.11
iter:  11 19:04:43  -137.261704c -5.08  -3.24
iter:  12 19:06:24  -137.261162c -5.01  -3.31
iter:  13 19:07:51  -137.267583c -5.24  -3.27
iter:  14 19:09:27  -137.258869c -4.85  -3.26
iter:  15 19:11:02  -137.258923c -5.47  -3.56
iter:  16 19:12:25  -137.258665c -5.92  -3.68
iter:  17 19:13:46  -137.258702c -5.67  -3.80
iter:  18 19:15:08  -137.258845c -5.98  -3.99
iter:  19 19:16:30  -137.258244c -6.57  -4.09c
iter:  20 19:17:52  -137.258825c -6.60  -3.97
iter:  21 19:19:14  -137.258555c -6.74  -4.15c
iter:  22 19:20:35  -137.258521c -6.70  -4.29c
iter:  23 19:21:57  -137.258533c -7.16  -4.41c
iter:  24 19:23:20  -137.258570c -7.33  -4.48c
iter:  25 19:24:42  -137.258486c -7.24  -4.55c
iter:  26 19:26:04  -137.258884c -7.33  -4.52c
iter:  27 19:27:29  -137.258623c -7.74c -4.43c

Converged after 27 iterations.

Dipole moment: (-161.515405, 0.270902, 0.003925) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -231.883102
Potential:      +30.252920
External:        +0.000000
XC:             +69.137862
Entropy (-ST):   -2.618558
Local:           -3.457024
--------------------------
Free energy:   -138.567902
Extrapolated:  -137.258623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35204    1.46307
  0   358     -0.33861    1.40871
  0   359     -0.32385    1.34546
  0   360     -0.30289    1.25006

  1   357     -0.30082    1.24035
  1   358     -0.28408    1.16005
  1   359     -0.26994    1.09049
  1   360     -0.25245    1.00329


Fermi level: -0.25180

No gap

Forces in eV/Ang:
  0 Pd    0.07727    0.02123   -0.02397
  1 Pd    0.01985   -0.07428   -0.07471
  2 Au    0.04823   -0.00747   -0.12585
  3 Pd    0.05705   -0.00591   -0.06353
  4 Pd   -0.08733    0.06976   -0.14279
  5 Pd   -0.04076    0.07055   -0.14246
  6 Pd   -0.00227    0.07942    0.23104
  7 Pd   -0.01817   -0.01804    0.09546
  8 Pd    0.02951    0.14383   -0.07541
  9 Pd   -0.03692    0.00250   -0.00083
 10 Pd   -0.06806    0.07864   -0.05378
 11 Pd    0.00583   -0.03798   -0.02822
 12 Pd    0.05871    0.07167    0.11338
 13 Pd   -0.02149   -0.07809    0.05469
 14 Pd   -0.02376    0.02853    0.07038
 15 Au   -0.00368    0.03049    0.03201
 16 Pd    0.02749   -0.01183   -0.13802
 17 Pd    0.04018   -0.08592   -0.12859
 18 Au    0.04530   -0.00325    0.17000
 19 Au    0.06378    0.01267    0.12845
 20 Pd    0.02237   -0.02335    0.02590
 21 Pd   -0.01704   -0.00012   -0.01615
 22 Pd   -0.01071   -0.01043   -0.02019
 23 Pd   -0.03809    0.07811   -0.04469
 24 Pd    0.02535   -0.05860   -0.02323
 25 Pd    0.02633   -0.02648    0.00792
 26 Pd    0.02418   -0.03471   -0.02600
 27 Pd    0.00718   -0.04701   -0.02564
 28 Pd   -0.05597    0.02354   -0.08709
 29 Pd   -0.07734    0.04944   -0.08995
 30 Pd   -0.02526   -0.03743    0.19519
 31 Pd    0.03278   -0.00695    0.11984
 32 Au   -0.06381   -0.05049   -0.01912
 33 Au   -0.08719   -0.00941   -0.08426
 34 Pd    0.00777   -0.02199   -0.05981
 35 Pd    0.03967    0.01276   -0.07474
 36 Au    0.03031   -0.05836    0.06147
 37 Au   -0.00283    0.02099    0.11974
 38 Pd   -0.04523   -0.02317   -0.05693
 39 Pd    0.00504    0.01616    0.04415
 40 Pd    0.15465   -0.06085   -0.11254
 41 Au    0.03863   -0.07716   -0.08050
 42 Au    0.02865   -0.03376    0.21426
 43 Pd   -0.01361   -0.06397    0.10350
 44 Pd   -0.01877   -0.00442   -0.00697
 45 Pd    0.00270    0.03572    0.03806
 46 Pd   -0.05342    0.05191   -0.00031
 47 Pd   -0.10071    0.06991    0.02018

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Pd             Au              
              Pd    Pd      PPd                    
              Pd      Pd     Au                    
        Pd             PAu            Au           
                 Pd             Au                 
           Pd            APd             Pd        
                   Au     Pd       Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.313053    0.001030   10.088235    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097877    2.166957   10.084638    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610978    3.991691   10.689158    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781385    1.809918   10.826609    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296877    3.662842   11.537811    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478739    1.469275   11.555911    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944982    3.302004   12.439449    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158313    1.126969   12.452629    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694658    2.897733   13.237285    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908148    0.745906   13.272052    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405455    2.531673   14.078402    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586367    0.400332   14.062488    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064046    2.174492   14.883362    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280342    0.023537   14.902893    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760633    1.819958   15.727829    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.599924    4.003871   15.761177    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519239    1.431122   16.539767    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323508    3.642063   16.533143    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183263    1.061905   17.530496    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988741    3.274738   17.554450    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909472    0.717703   18.222069    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714937    2.891106   18.226324    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581102    0.402512   18.953510    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333497    2.610826   18.936139    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859378    4.364562   10.082091    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678022    6.610055   10.086677    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193365    8.437053   10.819722    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401722    6.242491   10.786447    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840577    8.088228   11.558513    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056636    5.866333   11.533991    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528135    7.739484   12.427670    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.722038    5.523872   12.422781    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290921    7.346692   13.262485    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.501130    5.100564   13.236246    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960713    6.983262   14.065365    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176750    4.743430   14.091320    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.685055    6.635563   14.900843    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.846981    4.386397   14.889595    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398916    6.259401   15.770525    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156409    8.452474   15.737046    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081370    5.852458   16.544323    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.875261    8.057302   16.552138    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.801552    5.489310   17.634692    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604163    7.678484   17.486363    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.520988    5.131614   18.219943    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294558    7.315572   18.199262    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.123539    4.809680   18.951886    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.893230    6.999402   18.980864    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:29:25  -138.742435  -1.95
iter:   2 19:30:48  -142.225494  -2.08  -2.17
iter:   3 19:32:05  -139.164446  -2.41  -1.97
iter:   4 19:33:20  -137.406403  -3.14  -2.18
iter:   5 19:34:34  -137.371577  -3.57  -2.81
iter:   6 19:35:48  -137.354367c -4.10  -2.87
iter:   7 19:37:02  -137.347505c -4.44  -3.04
iter:   8 19:38:16  -137.346245c -4.37  -3.12
iter:   9 19:39:29  -137.343708c -4.88  -3.26
iter:  10 19:40:54  -137.344054c -5.17  -3.30
iter:  11 19:42:21  -137.342127c -5.10  -3.42
iter:  12 19:43:42  -137.341588c -5.25  -3.64
iter:  13 19:44:49  -137.341778c -5.86  -3.70
iter:  14 19:45:55  -137.341620c -5.99  -3.85
iter:  15 19:47:52  -137.341221c -6.00  -3.93
iter:  16 19:49:20  -137.342027c -6.21  -3.99
iter:  17 19:50:32  -137.341545c -6.57  -4.03c
iter:  18 19:51:45  -137.341456c -6.84  -4.23c
iter:  19 19:53:04  -137.341677c -6.87  -4.29c
iter:  20 19:54:33  -137.341559c -6.96  -4.31c
iter:  21 19:55:56  -137.341495c -7.23  -4.50c
iter:  22 19:57:14  -137.341659c -7.56c -4.61c

Converged after 22 iterations.

Dipole moment: (-161.493692, 0.016186, 0.002535) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -236.093382
Potential:      +33.601513
External:        +0.000000
XC:             +69.903401
Entropy (-ST):   -2.601453
Local:           -3.452464
--------------------------
Free energy:   -138.642385
Extrapolated:  -137.341659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35800    1.43921
  0   358     -0.34816    1.39866
  0   359     -0.33533    1.34338
  0   360     -0.31321    1.24240

  1   357     -0.31120    1.23288
  1   358     -0.29763    1.16782
  1   359     -0.27722    1.06726
  1   360     -0.26491    1.00581


Fermi level: -0.26375

No gap

Forces in eV/Ang:
  0 Pd    0.02606   -0.02454   -0.02803
  1 Pd    0.03021   -0.01346   -0.03009
  2 Au   -0.02964    0.06103   -0.08778
  3 Pd    0.00193    0.05112   -0.04201
  4 Pd    0.01012   -0.00350   -0.05757
  5 Pd    0.02169   -0.02745   -0.04113
  6 Pd   -0.01371    0.03432    0.08552
  7 Pd   -0.00668    0.02520    0.07087
  8 Pd   -0.03912    0.06250   -0.00163
  9 Pd   -0.02486    0.02346    0.01381
 10 Pd   -0.04212    0.05482   -0.07030
 11 Pd   -0.03319   -0.00885   -0.04681
 12 Pd    0.00614    0.03605    0.10445
 13 Pd    0.01230   -0.02150    0.09526
 14 Pd    0.08359   -0.01099    0.02971
 15 Au    0.05331   -0.02276    0.02919
 16 Pd   -0.02079    0.01826   -0.06255
 17 Pd   -0.00628    0.01077   -0.05064
 18 Au   -0.02707    0.03919    0.04400
 19 Au   -0.02855    0.04502    0.05268
 20 Pd    0.05515   -0.00980   -0.01606
 21 Pd   -0.00131    0.00287   -0.04182
 22 Pd   -0.00207   -0.04566   -0.03112
 23 Pd    0.01162    0.01811   -0.01943
 24 Pd    0.02920   -0.04119   -0.00655
 25 Pd    0.03126   -0.02490   -0.01279
 26 Pd   -0.02260   -0.02154   -0.02059
 27 Pd   -0.05256   -0.00260   -0.03029
 28 Pd    0.04080   -0.03985   -0.00065
 29 Pd    0.02737   -0.00382   -0.00861
 30 Pd   -0.02561    0.00046    0.07467
 31 Pd   -0.01843   -0.00619    0.05194
 32 Au   -0.02282   -0.03766    0.01786
 33 Au   -0.03076    0.02712   -0.03781
 34 Pd   -0.00838   -0.01629   -0.08277
 35 Pd   -0.00161    0.04039   -0.08257
 36 Au    0.00056   -0.05257    0.07934
 37 Au    0.03003    0.00074    0.08878
 38 Pd    0.05464   -0.08101   -0.01458
 39 Pd    0.02539   -0.05894    0.02752
 40 Pd   -0.00557   -0.02073   -0.00936
 41 Au    0.00480    0.00962    0.00342
 42 Au   -0.04611    0.03030    0.10753
 43 Pd   -0.02925   -0.00214    0.01705
 44 Pd   -0.01294   -0.00267   -0.06264
 45 Pd   -0.02470   -0.00991   -0.04545
 46 Pd    0.01720    0.00286   -0.02471
 47 Pd    0.00702    0.01305    0.00846

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Pd             Au              
              Pd    Pd      PPd                    
              Pd      Pd     Au                    
        Pd             PAu            Au           
                 Pd             Au                 
           Pd            APd             Pd        
                   Au     Pd       Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.322090   -0.001345   10.092930    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104814    2.159926   10.087375    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611523    3.995281   10.662043    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782282    1.813983   10.819867    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296420    3.664882   11.515853    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479295    1.469223   11.537537    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939949    3.308312   12.453183    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155145    1.131798   12.464002    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692023    2.908541   13.230605    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904656    0.749890   13.272806    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400207    2.538117   14.064668    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581486    0.401699   14.052081    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065121    2.177219   14.899789    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282659    0.021418   14.916375    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765866    1.820780   15.733239    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.602251    4.003839   15.766246    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522129    1.427641   16.526093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330842    3.636992   16.520657    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.182483    1.063843   17.555856    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989358    3.278574   17.581051    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917239    0.715025   18.224166    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715818    2.887767   18.223773    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580384    0.399907   18.943590    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328974    2.620216   18.924767    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862369    4.353837   10.088666    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684077    6.607499   10.093927    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192817    8.434005   10.816590    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397168    6.241796   10.778947    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840418    8.087006   11.547411    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054743    5.867870   11.519317    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521860    7.742232   12.439564    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.717879    5.525082   12.430011    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285744    7.341592   13.262121    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.495187    5.100544   13.225025    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959557    6.982956   14.050900    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174735    4.747962   14.076666    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.686237    6.626049   14.915152    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.854095    4.387959   14.908109    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.404142    6.251392   15.768565    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156652    8.449022   15.742085    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089269    5.846268   16.538156    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.879658    8.051625   16.547939    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.800031    5.491062   17.676741    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.602776    7.674091   17.502270    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.521670    5.131654   18.214819    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292827    7.314856   18.196057    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.118461    4.816248   18.943171    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.882466    7.006988   18.979893    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:59:20  -138.243862  -2.40
iter:   2 20:00:33  -147.776447  -2.06  -2.27
iter:   3 20:01:52  -138.087265  -2.47  -1.80
iter:   4 20:03:16  -137.455983  -3.15  -2.40
iter:   5 20:04:33  -137.378919  -3.84  -2.83
iter:   6 20:05:53  -137.384864c -4.57  -3.15
iter:   7 20:07:44  -137.372806c -4.87  -3.14
iter:   8 20:09:13  -137.369331c -4.70  -3.33
iter:   9 20:10:31  -137.369445c -5.18  -3.50
iter:  10 20:12:40  -137.368463c -5.69  -3.62
iter:  11 20:14:00  -137.369511c -5.63  -3.65
iter:  12 20:15:12  -137.368168c -5.72  -3.79
iter:  13 20:16:35  -137.369247c -6.04  -3.88
iter:  14 20:18:01  -137.368562c -6.64  -3.86
iter:  15 20:19:19  -137.368702c -6.80  -4.07c
iter:  16 20:20:23  -137.368355c -6.68  -4.06c
iter:  17 20:21:37  -137.368527c -6.77  -4.20c
iter:  18 20:22:49  -137.368283c -7.22  -4.24c
iter:  19 20:23:49  -137.368522c -7.42c -4.38c

Converged after 19 iterations.

Dipole moment: (-161.419873, 0.199382, 0.004316) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.257865
Potential:      +35.346871
External:        +0.000000
XC:             +70.291357
Entropy (-ST):   -2.593356
Local:           -3.452207
--------------------------
Free energy:   -138.665200
Extrapolated:  -137.368522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36367    1.42883
  0   358     -0.35599    1.39698
  0   359     -0.34320    1.34179
  0   360     -0.32014    1.23624

  1   357     -0.31738    1.22317
  1   358     -0.30652    1.17101
  1   359     -0.28353    1.05769
  1   360     -0.27380    1.00910


Fermi level: -0.27198

No gap

Forces in eV/Ang:
  0 Pd    0.00343   -0.02223   -0.01938
  1 Pd    0.01487    0.00043   -0.01348
  2 Au   -0.01685    0.01919   -0.01435
  3 Pd    0.00399    0.01852    0.00512
  4 Pd    0.01464   -0.02258   -0.02831
  5 Pd    0.01273   -0.01090   -0.00473
  6 Pd   -0.00457    0.00459    0.05124
  7 Pd    0.01360    0.00453    0.04450
  8 Pd   -0.04043    0.01395   -0.01387
  9 Pd   -0.03109    0.01856    0.01209
 10 Pd   -0.02112    0.01562   -0.05161
 11 Pd   -0.01374   -0.01453   -0.02710
 12 Pd    0.01367    0.01613    0.07625
 13 Pd    0.00137   -0.01126    0.06687
 14 Pd    0.04841   -0.02739   -0.00137
 15 Au    0.05906   -0.02561   -0.00148
 16 Pd   -0.00769    0.02237   -0.03121
 17 Pd   -0.01588    0.02020   -0.02632
 18 Au   -0.01655    0.02659   -0.01950
 19 Au   -0.02730    0.01050   -0.00506
 20 Pd    0.01492    0.01804   -0.03787
 21 Pd    0.00531    0.00459   -0.02230
 22 Pd    0.01707   -0.02207    0.00190
 23 Pd    0.01279   -0.00411    0.01355
 24 Pd    0.00724   -0.00654   -0.01417
 25 Pd    0.00557   -0.00346   -0.02722
 26 Pd   -0.01512   -0.00577    0.01227
 27 Pd   -0.02689    0.00985   -0.02182
 28 Pd    0.03565   -0.01936    0.00873
 29 Pd    0.03778   -0.01735   -0.00363
 30 Pd   -0.00765    0.01132    0.05414
 31 Pd   -0.01403   -0.01500    0.02111
 32 Au   -0.00875    0.02877    0.00684
 33 Au   -0.02655    0.01902   -0.02561
 34 Pd   -0.00343   -0.00263   -0.02582
 35 Pd    0.02946    0.00631   -0.04405
 36 Au    0.01188    0.01198    0.04463
 37 Au   -0.02468   -0.02173    0.04509
 38 Pd    0.04087   -0.05621   -0.02392
 39 Pd    0.03058   -0.03462    0.00315
 40 Pd   -0.02166    0.00934   -0.00202
 41 Au   -0.02330    0.00558   -0.02588
 42 Au   -0.04494    0.02628    0.03960
 43 Pd   -0.01249    0.02071   -0.02485
 44 Pd   -0.01298   -0.00092   -0.04284
 45 Pd   -0.02740   -0.00076   -0.04923
 46 Pd    0.01155   -0.00873    0.01189
 47 Pd    0.01470   -0.00365    0.03102

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Pd             Au              
              Pd    Pd      PPd                    
              Pd      Pd     Au                    
        Pd             PAu            Au           
                 Pd             Au                 
           Pd            APd             Pd        
                   Au     Pd       Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.326141   -0.004956   10.093125    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109422    2.157068   10.087586    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610382    3.997933   10.650036    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783304    1.817054   10.818613    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.297785    3.662834   11.503003    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480663    1.468732   11.529238    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937251    3.310755   12.464186    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155907    1.133788   12.473807    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686332    2.914384   13.225398    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899052    0.753671   13.274406    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395845    2.541963   14.052417    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578024    0.400497   14.044592    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067429    2.179436   14.916385    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283927    0.019505   14.929939    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772511    1.818169   15.734817    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.608976    4.001973   15.766996    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523338    1.428235   16.516879    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332836    3.636773   16.512380    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.180753    1.067677   17.563406    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986767    3.280583   17.590738    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921076    0.716894   18.220234    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716801    2.886888   18.220549    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582748    0.396785   18.940317    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328394    2.623561   18.922036    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863900    4.348942   10.089795    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686840    6.606517   10.093692    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191070    8.432309   10.817577    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392698    6.242885   10.773244    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844147    8.084934   11.543367    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058226    5.866257   11.512029    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518899    7.744963   12.450886    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.714952    5.523492   12.435181    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.282322    7.344357   13.262262    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.489120    5.102449   13.217161    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959022    6.982979   14.043054    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177470    4.750074   14.065434    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.688112    6.623589   14.927055    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.854389    4.385996   14.922422    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.410398    6.241817   15.764046    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160256    8.444400   15.744136    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090964    5.845143   16.535031    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.878757    8.048377   16.541522    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.794193    5.494704   17.698058    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600831    7.674951   17.505476    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.520288    5.131707   18.208129    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288735    7.314944   18.188970    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.117187    4.818001   18.941739    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.879158    7.009692   18.983904    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:25:32  -138.234057  -2.75
iter:   2 20:26:47  -152.570690  -1.96  -2.25
iter:   3 20:28:12  -138.541703  -2.48  -1.71
iter:   4 20:29:31  -137.492383  -3.12  -2.31
iter:   5 20:30:50  -137.392223  -3.84  -2.78
iter:   6 20:32:09  -137.383683c -4.59  -3.20
iter:   7 20:33:25  -137.378838c -5.02  -3.34
iter:   8 20:34:37  -137.377408c -4.96  -3.50
iter:   9 20:36:29  -137.376775c -5.57  -3.72
iter:  10 20:37:48  -137.377237c -5.90  -3.75
iter:  11 20:38:59  -137.376724c -5.79  -3.86
iter:  12 20:40:05  -137.376835c -6.05  -4.08c
iter:  13 20:41:10  -137.376865c -6.48  -4.21c
iter:  14 20:42:20  -137.376755c -6.80  -4.29c
iter:  15 20:43:30  -137.377102c -7.04  -4.38c
iter:  16 20:44:38  -137.376825c -7.16  -4.26c
iter:  17 20:45:49  -137.376727c -7.18  -4.49c
iter:  18 20:46:53  -137.376773c -7.41c -4.56c

Converged after 18 iterations.

Dipole moment: (-160.988407, 0.610940, 0.005410) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.015008
Potential:      +35.942181
External:        +0.000000
XC:             +70.439737
Entropy (-ST):   -2.589901
Local:           -3.448732
--------------------------
Free energy:   -138.671723
Extrapolated:  -137.376773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36703    1.42691
  0   358     -0.35939    1.39515
  0   359     -0.34706    1.34189
  0   360     -0.32296    1.23146

  1   357     -0.31886    1.21198
  1   358     -0.31084    1.17339
  1   359     -0.28646    1.05319
  1   360     -0.27851    1.01349


Fermi level: -0.27581

No gap

Forces in eV/Ang:
  0 Pd   -0.01508   -0.00456    0.01555
  1 Pd    0.00186    0.00405    0.01849
  2 Au    0.00948   -0.00688    0.00597
  3 Pd   -0.00167   -0.01702    0.02124
  4 Pd    0.00044    0.00080    0.00020
  5 Pd    0.00571   -0.00149    0.00780
  6 Pd    0.00144   -0.01497   -0.02280
  7 Pd    0.00443    0.00075   -0.01066
  8 Pd   -0.01825   -0.01786    0.02215
  9 Pd   -0.00212    0.00566    0.00790
 10 Pd    0.01541   -0.01215    0.00407
 11 Pd    0.00192    0.00638    0.00500
 12 Pd   -0.00728   -0.01060    0.00159
 13 Pd    0.00871    0.00694    0.00614
 14 Pd    0.02566   -0.00840   -0.02064
 15 Au    0.01257   -0.01749   -0.03373
 16 Pd   -0.02032    0.01896    0.03097
 17 Pd   -0.02856    0.03222    0.02446
 18 Au   -0.00246    0.00194   -0.01974
 19 Au   -0.00194    0.00046   -0.00410
 20 Pd   -0.00834    0.00317   -0.01975
 21 Pd   -0.00004    0.01348   -0.00726
 22 Pd    0.01079   -0.01060   -0.00764
 23 Pd    0.00854   -0.01146    0.00629
 24 Pd   -0.00377    0.01171   -0.00072
 25 Pd   -0.00990    0.00699    0.00096
 26 Pd    0.00875    0.00032    0.02027
 27 Pd    0.01577   -0.00517    0.01581
 28 Pd    0.00525    0.00191    0.00966
 29 Pd   -0.00224   -0.00372    0.00888
 30 Pd    0.01424   -0.00326   -0.02009
 31 Pd   -0.00122   -0.00024   -0.00056
 32 Au   -0.00599    0.00168   -0.00475
 33 Au    0.00727    0.02413   -0.01287
 34 Pd    0.00287   -0.01476    0.00909
 35 Pd    0.00419   -0.00444    0.00158
 36 Au    0.00776   -0.00460    0.00395
 37 Au    0.00061   -0.00574    0.00389
 38 Pd    0.01405   -0.01119   -0.02064
 39 Pd    0.01087   -0.01332   -0.01287
 40 Pd   -0.04390    0.01772    0.03001
 41 Au   -0.01558    0.02114    0.02737
 42 Au   -0.01187    0.00353    0.01137
 43 Pd   -0.00158    0.01086   -0.03452
 44 Pd   -0.00892    0.00391   -0.01461
 45 Pd    0.00173    0.00002   -0.02208
 46 Pd    0.00408   -0.00246    0.00639
 47 Pd    0.00105    0.00439    0.01453

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Pd             Au              
              Pd    Pd      PPd                    
              Pd      Pd     Au                    
        Pd             PAu            Au           
                 Pd             Au                 
           Pd            APd             Pd        
                   Au     Pd       Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.324041   -0.005542   10.093066    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109224    2.158121   10.087983    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610698    3.997963   10.652974    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783255    1.815887   10.820712    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.297854    3.662613   11.504863    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481442    1.468327   11.531662    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937877    3.309181   12.462313    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156777    1.133455   12.472915    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684246    2.912872   13.228147    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898570    0.754086   13.275314    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396965    2.541214   14.053051    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578233    0.400495   14.045580    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066954    2.178871   14.917003    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284665    0.019823   14.930843    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775719    1.817195   15.732821    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610634    4.000301   15.763479    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520766    1.430828   16.520142    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329154    3.640497   16.515141    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.180249    1.068533   17.558549    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986033    3.280959   17.587161    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920112    0.717580   18.217624    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716529    2.888798   18.219304    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583971    0.395178   18.940669    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330126    2.621535   18.924091    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863710    4.350735   10.088343    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685654    6.607007   10.092176    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191521    8.432270   10.819608    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393749    6.242375   10.775164    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.845447    8.084546   11.545818    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058769    5.865637   11.514741    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.520757    7.744129   12.449447    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.715359    5.522972   12.435498    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.281795    7.344644   13.262153    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.489628    5.105271   13.216679    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959414    6.981309   14.044440    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178221    4.749864   14.065749    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.688665    6.623158   14.927460    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.854215    4.385318   14.922728    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.411828    6.240098   15.761653    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161842    8.442543   15.742805    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086178    5.847218   16.538216    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.876856    8.050829   16.544165    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.792266    5.495360   17.694791    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600109    7.676534   17.500092    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.518896    5.132026   18.206158    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288519    7.315062   18.186454    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.118617    4.816855   18.943438    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.880884    7.009302   18.985910    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:48:36  -137.390543  -3.72
iter:   2 20:49:48  -137.419363  -3.99  -3.09
iter:   3 20:50:58  -137.419869c -4.35  -3.01
iter:   4 20:52:06  -137.377708c -4.86  -2.87
iter:   5 20:53:22  -137.377298c -5.62  -3.71
iter:   6 20:55:04  -137.377414c -5.88  -3.86
iter:   7 20:56:25  -137.377460c -6.07  -3.99
iter:   8 20:57:45  -137.377616c -6.28  -4.12c
iter:   9 20:59:14  -137.377363c -6.71  -4.23c
iter:  10 21:00:42  -137.378169c -6.74  -4.29c
iter:  11 21:02:12  -137.377567c -6.89  -4.10c
iter:  12 21:03:48  -137.377626c -7.07  -4.43c
iter:  13 21:05:19  -137.377613c -7.65c -4.66c

Converged after 13 iterations.

Dipole moment: (-161.074033, 0.708025, 0.006153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.513454
Potential:      +35.542721
External:        +0.000000
XC:             +70.343945
Entropy (-ST):   -2.591844
Local:           -3.454902
--------------------------
Free energy:   -138.673535
Extrapolated:  -137.377613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36611    1.43083
  0   358     -0.35738    1.39462
  0   359     -0.34537    1.34275
  0   360     -0.32139    1.23294

  1   357     -0.31733    1.21366
  1   358     -0.30888    1.17299
  1   359     -0.28511    1.05586
  1   360     -0.27661    1.01340


Fermi level: -0.27393

No gap

Forces in eV/Ang:
  0 Pd   -0.00025   -0.00256    0.01104
  1 Pd    0.00542   -0.00540    0.01104
  2 Au    0.00061   -0.01088    0.00028
  3 Pd    0.00247   -0.00254    0.00569
  4 Pd   -0.00186   -0.00188   -0.00554
  5 Pd    0.00001    0.00565    0.00063
  6 Pd   -0.00043    0.00177   -0.00105
  7 Pd   -0.00266    0.00328    0.00369
  8 Pd    0.00055    0.00573   -0.00501
  9 Pd   -0.00526   -0.00547    0.00644
 10 Pd    0.01348   -0.00359   -0.00990
 11 Pd    0.01300   -0.01284   -0.00245
 12 Pd   -0.00649    0.00398    0.00569
 13 Pd   -0.00426    0.00829   -0.00187
 14 Pd    0.00016    0.00024   -0.00445
 15 Au   -0.00293    0.00243   -0.02170
 16 Pd    0.00043    0.00268    0.00482
 17 Pd   -0.00174    0.00596    0.00186
 18 Au    0.00496   -0.00025   -0.00590
 19 Au    0.00345   -0.00414    0.00153
 20 Pd   -0.01058    0.00891   -0.00433
 21 Pd   -0.00185    0.00968   -0.00300
 22 Pd    0.00612   -0.00195    0.00050
 23 Pd    0.00069   -0.00067   -0.00070
 24 Pd    0.00347   -0.00002    0.00536
 25 Pd   -0.00437    0.00089    0.00461
 26 Pd    0.00449   -0.00035    0.00713
 27 Pd    0.00958    0.00025   -0.00790
 28 Pd    0.00079   -0.00029    0.00466
 29 Pd    0.00108   -0.00084   -0.00010
 30 Pd   -0.00518    0.00578    0.00208
 31 Pd   -0.00269   -0.00383    0.00360
 32 Au    0.00646    0.00744   -0.00222
 33 Au   -0.00143   -0.00766   -0.00984
 34 Pd    0.00950   -0.00890    0.00645
 35 Pd    0.00996   -0.01474   -0.00438
 36 Au   -0.01203    0.00425    0.00325
 37 Au   -0.00893    0.00673    0.00735
 38 Pd   -0.00059   -0.00453   -0.01625
 39 Pd    0.00460   -0.00072   -0.01332
 40 Pd   -0.00097    0.00258    0.00287
 41 Au    0.00053   -0.00839   -0.00137
 42 Au    0.00029   -0.00005    0.01072
 43 Pd    0.00361   -0.00353   -0.01618
 44 Pd   -0.01069    0.00361   -0.00849
 45 Pd   -0.00540    0.00682   -0.00582
 46 Pd   -0.00552    0.00297    0.00521
 47 Pd   -0.01081    0.01111    0.01339

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.796    42.796   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    154.804   154.804   1.2% |
Hamiltonian:                                25.195     0.113   0.0% |
 Atomic:                                     5.441     3.871   0.0% |
  XC Correction:                             1.570     1.570   0.0% |
 Calculate atomic Hamiltonians:             12.756    12.756   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 6.811     6.811   0.1% |
LCAO initialization:                       125.723     0.344   0.0% |
 LCAO eigensolver:                          11.341     0.003   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.031     0.031   0.0% |
  Orbital Layouts:                           0.603     0.603   0.0% |
  Potential matrix:                         10.523    10.523   0.1% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                             112.654   112.654   0.9% |
 Set positions (LCAO WFS):                   1.384     0.318   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.756     0.756   0.0% |
  ST tci:                                    0.245     0.245   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.841     0.841   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               12754.482  1098.311   8.3% |--|
 Davidson:                               10066.251  1997.441  15.2% |-----|
  Apply H:                                1034.304  1017.892   7.7% |--|
   HMM T:                                   16.412    16.412   0.1% |
  Subspace diag:                          1772.464     0.048   0.0% |
   calc_h_matrix:                         1317.070   302.667   2.3% ||
    Apply H:                              1014.403   996.975   7.6% |--|
     HMM T:                                 17.429    17.429   0.1% |
   diagonalize:                             37.240    37.240   0.3% |
   rotate_psi:                             418.106   418.106   3.2% ||
  calc. matrices:                         3700.664  1704.869  12.9% |----|
   Apply H:                               1995.794  1962.519  14.9% |-----|
    HMM T:                                  33.276    33.276   0.3% |
  diagonalize:                             812.720   812.720   6.2% |-|
  rotate_psi:                              748.659   748.659   5.7% |-|
 Density:                                  998.133     0.009   0.0% |
  Atomic density matrices:                   3.307     3.307   0.0% |
  Mix:                                     368.461   368.461   2.8% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          626.220   626.211   4.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              556.546     2.628   0.0% |
  Atomic:                                  102.491    67.274   0.5% |
   XC Correction:                           35.217    35.217   0.3% |
  Calculate atomic Hamiltonians:           301.361   301.361   2.3% ||
  Communicate:                               0.148     0.148   0.0% |
  Poisson:                                   1.386     1.386   0.0% |
  XC 3D grid:                              148.532   148.532   1.1% |
 Orthonormalize:                            35.241     0.003   0.0% |
  calc_s_matrix:                             6.375     6.375   0.0% |
  inverse-cholesky:                          0.654     0.654   0.0% |
  projections:                              19.669    19.669   0.1% |
  rotate_psi_s:                              8.540     8.540   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      72.076    72.076   0.5% |
-------------------------------------------------------------------
Total:                                             13175.959 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 21:05:44 2023
